BT

The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

CAS Number:

SMILES : Cc1cc2c(cc1)C3(C)CCC2C(C)(C)O3

CHEM :

MOL FOR: C15 H20 O1

MOL WT : 216.33

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.46

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 285.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 75.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00142 (Modified Grain method)

VP (Pa, 25 deg C) : 0.189 (Modified Grain method)

Subcooled liquid VP: 0.00426 mm Hg (25 deg C, Mod-Grain method)

: 0.568 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 5.565

log Kow used: 4.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.9948 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.55E-006 atm-m3/mole (8.67E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 7.263E-005 atm-m3/mole (7.359E+000 Pa-m3/mole)

VP: 0.00142 mm Hg (source: MPBPVP)

WS: 5.57 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.46 (KowWin est)

Log Kaw used: -3.456 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.916

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0387

Biowin2 (Non-Linear Model) : 0.0031

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1385 (months )

Biowin4 (Primary Survey Model) : 3.0820 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3023

Biowin6 (MITI Non-Linear Model): 0.1726

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.3078

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.568 Pa (0.00426 mm Hg)

Log Koa (Koawin est ): 7.916

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.28E-006

Octanol/air (Koa) model: 2.02E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000191

Mackay model : 0.000422

Octanol/air (Koa) model: 0.00162

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 29.8373 E-12 cm3/molecule-sec

Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.302 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000307 (Junge-Pankow, Mackay avg)

0.00162 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3962 L/kg (MCI method)

Log Koc: 3.598 (MCI method)

Koc : 2002 L/kg (Kow method)

Log Koc: 3.301 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.611 (BCF = 408.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2623 days (HL = 1.83 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.785 (BCF = 608.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.787 (BAF = 611.9)

log Kow used: 4.46 (estimated)

Volatilization from Water:

Henry LC: 8.55E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 102.2 hours (4.259 days)

Half-Life from Model Lake : 1238 hours (51.6 days)

Removal In Wastewater Treatment:

Total removal: 54.04 percent

Total biodegradation: 0.50 percent

Total sludge adsorption: 53.33 percent

Total to Air: 0.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.234 8.6 1000

Water 13 1.44e+003 1000

Soil 83.1 2.88e+003 1000

Sediment 3.74 1.3e+004 0

Persistence Time: 1.65e+003 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy